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934161-52-1 molecular structure
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ethyl 6-bromo-1-[(2S)-1-[(tert-butyldimethylsilyl)oxy]-3-methylbutan-2-yl]-7-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

ChemBase ID: 162839
Molecular Formular: C23H33BrFNO4Si
Molecular Mass: 514.5003232
Monoisotopic Mass: 513.13462529
SMILES and InChIs

SMILES:
Brc1cc2c(cc1F)n(cc(c2=O)C(=O)OCC)[C@@H](C(C)C)CO[Si](C(C)(C)C)(C)C
Canonical SMILES:
CCOC(=O)c1cn([C@@H](C(C)C)CO[Si](C(C)(C)C)(C)C)c2c(c1=O)cc(c(c2)F)Br
InChI:
InChI=1S/C23H33BrFNO4Si/c1-9-29-22(28)16-12-26(19-11-18(25)17(24)10-15(19)21(16)27)20(14(2)3)13-30-31(7,8)23(4,5)6/h10-12,14,20H,9,13H2,1-8H3/t20-/m1/s1
InChIKey:
ABRLFILUFAWDIN-HXUWFJFHSA-N

Cite this record

CBID:162839 http://www.chembase.cn/molecule-162839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-bromo-1-[(2S)-1-[(tert-butyldimethylsilyl)oxy]-3-methylbutan-2-yl]-7-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
IUPAC Traditional name
ethyl 6-bromo-1-[(2S)-1-[(tert-butyldimethylsilyl)oxy]-3-methylbutan-2-yl]-7-fluoro-4-oxoquinoline-3-carboxylate
Synonyms
6-Bromo-1-[(1S)-1-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-2-methylpropyl]-7-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester
CAS Number
934161-52-1
PubChem SID
162256974
PubChem CID
57982722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B683840 external link Add to cart
PubChem 57982722 external link
Data Source Data ID Price
TRC
B683840 external link Add to cart Please log in.
Data Source Data ID
PubChem 57982722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.7355  LogD (pH = 7.4) 6.7355 
Log P 6.7355  Molar Refractivity 122.2395 cm3
Polarizability 48.75177 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B683840 external link
Used in the preparation of anti-HIV compounds.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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